3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium

C40H71N2+ — CID 91125557

IUPAC3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCC)c1[nH]cc[n+]1Cc1ccccc1
InChIInChI=1S/C40H70N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-30-34-39(33-29-24-22-20-12-10-8-6-4-2)40-41-35-36-42(40)37-38-31-27-26-28-32-38/h26-28,31-32,35-36,39H,3-25,29-30,33-34,37H2,1-2H3/p+1/t39-/m0/s1
InChIKeyUPRNINLYMDNTQO-KDXMTYKHSA-O
MW580.02 g/mol
LogP13.01
Rot. Bonds30

About 3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium

3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium (PubChem CID 91125557) has the molecular formula C40H71N2+ and a molecular weight of 580.02 g/mol. Its IUPAC name is 3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium
PubChem CID91125557
Molecular FormulaC40H71N2+
Molecular Weight580.02 g/mol
Exact Mass579.56
IUPAC Name3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCC)c1[nH]cc[n+]1Cc1ccccc1
InChIInChI=1S/C40H70N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-30-34-39(33-29-24-22-20-12-10-8-6-4-2)40-41-35-36-42(40)37-38-31-27-26-28-32-38/h26-28,31-32,35-36,39H,3-25,29-30,33-34,37H2,1-2H3/p+1/t39-/m0/s1
InChIKeyUPRNINLYMDNTQO-KDXMTYKHSA-O
XLogP13.01
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.02
LogP ≤ 513.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-2-[(14S)-octacosan-14-yl]-1H-imidazol-3-ium
CID 91489441
3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium
CID 69405007
3-benzyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91512997
3-benzyl-2-[(10S)-docosan-10-yl]-1H-imidazol-3-ium
CID 91029121
2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium
CID 90886685
2-[(16S)-dotriacontan-16-yl]-3-ethyl-1H-imidazol-3-ium
CID 91870909
3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium
CID 91092796
2-[(10S)-pentacosan-10-yl]-3-propyl-1H-imidazol-3-ium
CID 69407077
3-propyl-2-[(15S)-triacontan-15-yl]-1H-imidazol-3-ium
CID 91870907
2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium
CID 91303595
3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
CID 91240133
2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium
CID 91236468

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium?
The IUPAC name of 3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium (CID 91125557) is 3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium?
The canonical SMILES for 3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCC)c1[nH]cc[n+]1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium?
The InChIKey is UPRNINLYMDNTQO-KDXMTYKHSA-O. The full InChI is InChI=1S/C40H70N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-30-34-39(33-29-24-22-20-12-10-8-6-4-2)40-41-35-36-42(40)37-38-31-27-26-28-32-38/h26-28,31-32,35-36,39H,3-25,29-30,33-34,37H2,1-2H3/p+1/t39-/m0/s1.
What are the key properties of 3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium?
3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium has a molecular weight of 580.02 g/mol, XLogP of 13.01, 30 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium is sourced from PubChem (CID 91125557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).